About bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indol-3-yl] (E)-but-2-enedioate
bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indol-3-yl] (E)-but-2-enedioate (PubChem CID 66787976) has the molecular formula C46H46N6O6
and a molecular weight of 778.91 g/mol. Its IUPAC name is bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indol-3-yl] (E)-but-2-enedioate.
Molecular Properties
| Compound Name | bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indol-3-yl] (E)-but-2-enedioate |
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| PubChem CID | 66787976 |
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| Molecular Formula | C46H46N6O6 |
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| Molecular Weight | 778.91 g/mol |
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| Exact Mass | 778.35 |
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| IUPAC Name | bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indol-3-yl] (E)-but-2-enedioate |
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| SMILES | CN1C2CCC1CC(Oc1ccc(-c3ccc4[nH]cc(OC(=O)/C=C/C(=O)Oc5c[nH]c6ccc(-c7ccc(OC8CC9CCC(C8)N9C)nc7)cc56)c4c3)cn1)C2 |
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| InChI | InChI=1S/C46H46N6O6/c1-51-31-7-8-32(51)20-35(19-31)55-43-13-5-29(23-49-43)27-3-11-39-37(17-27)41(25-47-39)57-45(53)15-16-46(54)58-42-26-48-40-12-4-28(18-38(40)42)30-6-14-44(50-24-30)56-36-21-33-9-10-34(22-36)52(33)2/h3-6,11-18,23-26,31-36,47-48H,7-10,19-22H2,1-2H3/b16-15+ |
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| InChIKey | HYDNLHVQGXNVGU-FOCLMDBBSA-N |
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| XLogP | 7.85 |
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| TPSA | 134.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 778.91 |
| LogP ≤ 5 | 7.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indol-3-yl] (E)-but-2-enedioate with MolForge
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Frequently Asked Questions
What is the IUPAC name of bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indol-3-yl] (E)-but-2-enedioate?
The IUPAC name of bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indol-3-yl] (E)-but-2-enedioate (CID 66787976) is bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indol-3-yl] (E)-but-2-enedioate.
What is the SMILES notation for bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indol-3-yl] (E)-but-2-enedioate?
The canonical SMILES for bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indol-3-yl] (E)-but-2-enedioate is CN1C2CCC1CC(Oc1ccc(-c3ccc4[nH]cc(OC(=O)/C=C/C(=O)Oc5c[nH]c6ccc(-c7ccc(OC8CC9CCC(C8)N9C)nc7)cc56)c4c3)cn1)C2.
What is the InChIKey of bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indol-3-yl] (E)-but-2-enedioate?
The InChIKey is HYDNLHVQGXNVGU-FOCLMDBBSA-N. The full InChI is InChI=1S/C46H46N6O6/c1-51-31-7-8-32(51)20-35(19-31)55-43-13-5-29(23-49-43)27-3-11-39-37(17-27)41(25-47-39)57-45(53)15-16-46(54)58-42-26-48-40-12-4-28(18-38(40)42)30-6-14-44(50-24-30)56-36-21-33-9-10-34(22-36)52(33)2/h3-6,11-18,23-26,31-36,47-48H,7-10,19-22H2,1-2H3/b16-15+.
What are the key properties of bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indol-3-yl] (E)-but-2-enedioate?
bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indol-3-yl] (E)-but-2-enedioate has a molecular weight of 778.91 g/mol, XLogP of 7.85, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indol-3-yl] (E)-but-2-enedioate is sourced from PubChem (CID 66787976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).